tblite_basis_type::basis_type Type Reference

Collection of information regarding the basis set of a system. More...

Data Fields
integer	maxl = 0
	Maximum angular momentum of all basis functions, used to determine scratch size in integral calculation.
integer	nsh = 0
	Number of shells in this basis set.
integer	nao = 0
	Number of spherical atomic orbitals in this basis set.
real(wp)	intcut = 0.0_wp
	Integral cutoff as maximum exponent of Gaussian product theoreom to consider.
real(wp)	min_alpha = huge(0.0_wp)
	Smallest primitive exponent in the basis set.
integer, dimension(:), allocatable	nsh_id
	Number of shells for each species.
integer, dimension(:), allocatable	nsh_at
	Number of shells for each atom.
integer, dimension(:), allocatable	nao_sh
	Number of spherical atomic orbitals for each shell.
integer, dimension(:), allocatable	iao_sh
	Index offset for each shell in the atomic orbital space.
integer, dimension(:), allocatable	ish_at
	Index offset for each atom in the shell space.
integer, dimension(:), allocatable	ao2at
	Mapping from spherical atomic orbitals to the respective atom.
integer, dimension(:), allocatable	ao2sh
	Mapping from spherical atomic orbitals to the respective shell.
integer, dimension(:), allocatable	sh2at
	Mapping from shells to the respective atom.
type(cgto_type), dimension(:, :), allocatable	cgto
	Contracted Gaussian basis functions forming the basis set.

Detailed Description

Collection of information regarding the basis set of a system.

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/basis/type.f90